9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate

C30H32N4O5 — CID 58896207

IUPAC9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(NOC1CCCCO1)c1ccc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1
InChIInChI=1S/C30H32N4O5/c35-29(32-39-28-11-5-6-18-37-28)21-12-13-27(31-19-21)33-14-16-34(17-15-33)30(36)38-20-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26/h1-4,7-10,12-13,19,26,28H,5-6,11,14-18,20H2,(H,32,35)
InChIKeyITMQUDJDKOQPOR-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.34
Rot. Bonds6

About 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate

9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58896207) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58896207
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(NOC1CCCCO1)c1ccc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1
InChIInChI=1S/C30H32N4O5/c35-29(32-39-28-11-5-6-18-37-28)21-12-13-27(31-19-21)33-14-16-34(17-15-33)30(36)38-20-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26/h1-4,7-10,12-13,19,26,28H,5-6,11,14-18,20H2,(H,32,35)
InChIKeyITMQUDJDKOQPOR-UHFFFAOYSA-N
XLogP4.34
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate (CID 58896207) is 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(NOC1CCCCO1)c1ccc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ITMQUDJDKOQPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c35-29(32-39-28-11-5-6-18-37-28)21-12-13-27(31-19-21)33-14-16-34(17-15-33)30(36)38-20-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26/h1-4,7-10,12-13,19,26,28H,5-6,11,14-18,20H2,(H,32,35).
What are the key properties of 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate?
9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58896207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).